CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101800 (1933)

Formula C₂₁H₃₂N₄O₂

MW 372.51

InChIKey JBFCBDIKKKXIFW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 3.4933

PSA 61.82

MR 110.461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.53296

PM7_Total_Energy_ev -4346.22898

PM7_Electronic_Energy_ev -40295.78164

PM7_Dipole_Debye 4.32186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 405.04

PM7_COSMO_Volue_cubic_ang 490.04

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -4.468

PM7_Electronigativity_ev 4.468

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 2.328320970375554

OPENEYE_Name 8-(dicyclopropylmethyl)-1,3,7-tripropyl-purine-2,6-dione

SMILES c12c(nc(n1CCC)C(C3CC3)C4CC4)n(c(=O)n(c2=O)CCC)CCC

Canonical_SMILES CCCn1c(nc2c1c(=O)n(c(=O)n2CCC)CCC)C(C1CC1)C1CC1

InChI 1/C21H32N4O2/c1-4-11-23-17-19(22-18(23)16(14-7-8-14)15-9-10-15)24(12-5-2)21(27)25(13-6-3)20(17)26/h14-16H,4-13H2,1-3H3

InChI_3D 1S/C21H32N4O2/c1-4-11-23-17-19(22-18(23)16(14-7-8-14)15-9-10-15)24(12-5-2)21(27)25(13-6-3)20(17)26/h14-16H,4-13H2,1-3H3

AuxInfo 1/0/N:12,13,14,15,16,17,6,7,8,9,18,19,20,10,11,21,1,3,2,4,5,22,23,24,25,26,27/E:(7,8,9,10)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;;s8;s6s7;s8s9;;;;s12;s13;s14;s15;s16;s17;s3s10s11;s2d3;s1s3s18;s2s5s19;s4s5s20;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;5.1542,.9133,0;4.5117,1.6796,0;5.1544,-2.936,0;4.512,-3.7023,0;4.1677,.7386,0;4.1679,-2.7614,0;2.7529,2.6562,0;-.0017,-5.0116,0;-3.4704,.9845,0;2.4439,1.7052,0;-.0011,-4.0116,0;-2.603,.4871,0;2.1349,.7541,0;-.0006,-3.0116,0;-1.7355,-.0104,0;4.1678,-1.0114,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;5.5872,1.1634,0;5.3254,.4436,0;4.0789,1.93,0;4.8333,2.0624,0;5.5875,-3.186,0;5.3256,-2.4662,0;4.0793,-3.9528,0;4.8337,-4.0851,0;3.6754,.8258,0;3.6756,-2.8486,0;3.2285,2.5017,0;2.2774,2.8108,0;2.9075,3.1318,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;2.9194,1.5507,0;1.9684,1.8597,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;2.6104,.5996,0;1.6593,.9087,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;4.6678,-1.0114,0;

Duplicates CHEMBL101800

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101800.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101800.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101800.sdf

Formula	C₂₁H₃₂N₄O₂
MW	372.51
InChIKey	JBFCBDIKKKXIFW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	3.4933
PSA	61.82
MR	110.461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.53296
PM7_Total_Energy_ev	-4346.22898
PM7_Electronic_Energy_ev	-40295.78164
PM7_Dipole_Debye	4.32186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	405.04
PM7_COSMO_Volue_cubic_ang	490.04
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-4.468
PM7_Electronigativity_ev	4.468
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	2.328320970375554
OPENEYE_Name	8-(dicyclopropylmethyl)-1,3,7-tripropyl-purine-2,6-dione
SMILES	c12c(nc(n1CCC)C(C3CC3)C4CC4)n(c(=O)n(c2=O)CCC)CCC
Canonical_SMILES	CCCn1c(nc2c1c(=O)n(c(=O)n2CCC)CCC)C(C1CC1)C1CC1
InChI	1/C21H32N4O2/c1-4-11-23-17-19(22-18(23)16(14-7-8-14)15-9-10-15)24(12-5-2)21(27)25(13-6-3)20(17)26/h14-16H,4-13H2,1-3H3
InChI_3D	1S/C21H32N4O2/c1-4-11-23-17-19(22-18(23)16(14-7-8-14)15-9-10-15)24(12-5-2)21(27)25(13-6-3)20(17)26/h14-16H,4-13H2,1-3H3
AuxInfo	1/0/N:12,13,14,15,16,17,6,7,8,9,18,19,20,10,11,21,1,3,2,4,5,22,23,24,25,26,27/E:(7,8,9,10)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;;s8;s6s7;s8s9;;;;s12;s13;s14;s15;s16;s17;s3s10s11;s2d3;s1s3s18;s2s5s19;s4s5s20;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;5.1542,.9133,0;4.5117,1.6796,0;5.1544,-2.936,0;4.512,-3.7023,0;4.1677,.7386,0;4.1679,-2.7614,0;2.7529,2.6562,0;-.0017,-5.0116,0;-3.4704,.9845,0;2.4439,1.7052,0;-.0011,-4.0116,0;-2.603,.4871,0;2.1349,.7541,0;-.0006,-3.0116,0;-1.7355,-.0104,0;4.1678,-1.0114,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;5.5872,1.1634,0;5.3254,.4436,0;4.0789,1.93,0;4.8333,2.0624,0;5.5875,-3.186,0;5.3256,-2.4662,0;4.0793,-3.9528,0;4.8337,-4.0851,0;3.6754,.8258,0;3.6756,-2.8486,0;3.2285,2.5017,0;2.2774,2.8108,0;2.9075,3.1318,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;2.9194,1.5507,0;1.9684,1.8597,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;2.6104,.5996,0;1.6593,.9087,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;4.6678,-1.0114,0;
Duplicates	CHEMBL101800
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101800.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101800.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101800.sdf